[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

C20H21NO3S — CID 8954313

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccsc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO3S/c1-13-10-11-25-18(13)8-9-19(22)24-14(2)20(23)21-17-7-6-15-4-3-5-16(15)12-17/h6-12,14H,3-5H2,1-2H3,(H,21,23)/b9-8+/t14-/m0/s1
InChIKeyVLTSRHTUIHQMGV-VFNNOXKTSA-N
MW355.46 g/mol
LogP4.13
Rot. Bonds5

About [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8954313) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
PubChem CID8954313
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccsc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO3S/c1-13-10-11-25-18(13)8-9-19(22)24-14(2)20(23)21-17-7-6-15-4-3-5-16(15)12-17/h6-12,14H,3-5H2,1-2H3,(H,21,23)/b9-8+/t14-/m0/s1
InChIKeyVLTSRHTUIHQMGV-VFNNOXKTSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954191
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954171
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383060
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578547
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 5-acetamidothiophene-2-carboxylate
CID 42895697
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578348
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738665
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981178
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41104835
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733934

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (CID 8954313) is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is Cc1ccsc1/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is VLTSRHTUIHQMGV-VFNNOXKTSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13-10-11-25-18(13)8-9-19(22)24-14(2)20(23)21-17-7-6-15-4-3-5-16(15)12-17/h6-12,14H,3-5H2,1-2H3,(H,21,23)/b9-8+/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 355.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8954313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).